Niacin C6H5NO2 structure

Flashcard maker : Mary Moore

Molecular Formula C6H5NO2
Average mass 123.109 Da
Density 1.3±0.1 g/cm3
Boiling Point 292.5±13.0 °C at 760 mmHg
Flash Point 130.7±19.8 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 58.8±3.0 dyne/cm
Molar Volume 95.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      236-239 °C (Sublimes) SynQuest
      238 °C TCI N0082
      236-239 °C Alfa Aesar
      237 °C Oxford University Chemical Safety Data (No longer updated) More details
      236.6 °C LKT Labs
      [N3301]
      234-238 °C Merck Millipore 2882, 818714
      237 °C Jean-Claude Bradley Open Melting Point Dataset 15999, 16664
      236.6 °C Jean-Claude Bradley Open Melting Point Dataset 17322, 22338, 28307, 28308, 28309
      238 °C Jean-Claude Bradley Open Melting Point Dataset 8079
      236-239 °C Alfa Aesar A12683
      236-239 °C (Sublimes) SynQuest 60871, 4H56-1-4A
      236-239 °C Oakwood 214893
      236-239 °C (Literature) LabNetwork
      236-239 °C LabNetwork LN00180010
      236-239 °C Indofine
      [BIO-301]
    • Experimental LogP:

      0.147 Vitas-M STK301803
    • Experimental Flash Point:

      293 °C Alfa Aesar
      293 °C Alfa Aesar
      293 °F (145 °C)
      Alfa Aesar A12683
      193 °C SynQuest 60871, 4H56-1-4A
      193 °C Oakwood 214893
      193 °C LabNetwork LN00180010
    • Experimental Gravity:

      1.4 g/mL Alfa Aesar A12683
      1.47 g/mL SynQuest 4H56-1-4A
    • Experimental Solubility:

      10 mM in H2O MedChem Express HY-B0143
      water: 15 g/l (at 20 °C); hot alcohol, alkali hydroxides, propylene glycol MedChem Express HY-B0143
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      238 °C TCI
      238 °C TCI N0082
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection
      [SMR000059024]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. May belight sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7000 mg kg-1, IPR-RAT LD50 730 mg kg-1, SCU-RAT LD50 5000 mg kg-1, ORL-MUS LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A12683
      26-60 Alfa Aesar A12683
      36 Alfa Aesar A12683
      H319 Alfa Aesar A12683
      H330,H319,H311,H301 LKT Labs
      [N3301]
      IRRITANT Matrix Scientific 082487
      Irritant/Light Sensitive/Store under Argon SynQuest 4H56-1-4A, 60871
      None. Oxford University Chemical Safety Data (No longer updated) More details
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A12683
      R26-36-24/25 LKT Labs
      [N3301]
      T+, Xi, T LKT Labs
      [N3301]
      Warning Alfa Aesar A12683
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A12683
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A12683
      Xi Abblis Chemicals AB1002056
    • Target Organs:

      VB TargetMol T0879
    • Chemical Class:

      alkaloid Microsource
      [01500430]
    • Compound Source:

      widespread in the plant and fungal kingdom Microsource
      [01500430]
    • Bio Activity:

      Niacin (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group. MedChem Express
      Niacin (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group.; Target: Others; Niacin (also known as vitamin B3 and nicotinic acid) is an organic compound with the formula C6H5NO2 and, depending on the definition used, one of the 20 to 80 essential human nutrients. MedChem Express HY-B0143
      Niacin (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group.;Target: Niacin (also known as vitamin B3 and nicotinic acid) is an organic compound with the formula C6H5NO2 and, depending on the definition used, one of the 20 to 80 essential human nutrients. Not enough niacin in the diet can cause nausea, skin and mouth lesions, anemia, headaches, and tiredness. Chronic Niacin deficiency leads to a disease called pellagra. The lack of niacin may also be observed in pandemic deficiency disease which is caused by a lack of five crucial vitamins: niacin,vitamin C, thiamin, vitamin D and vitamin A, and is usually found in areas of widespread poverty and malnutrition.Niacin has been used for over 50 years to increase levels of HDL in the blood and has been found to decrease the risk of cardiovascular events modestly in a number of controlled human trials. Niacin cannot be directly converted to nicotinamide, but both compounds could be converted to and are prec MedChem Express HY-B0143
      Others MedChem Express HY-B0143
      VB3 TargetMol T0879
      Vitamin TargetMol T0879
  • Gas Chromatography
    • Retention Index (Kovats):

      1144 (estimated with error: 89) NIST Spectra mainlib_233225, replib_312948, replib_155087, replib_291061, replib_379751
      1340 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 59676; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 59676; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1335 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 59676; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 292.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 130.7±19.8 °C
Index of Refraction: 1.571
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 95.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.69
 Log Kow (Exper. database match) = 0.36
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 257.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.36E-005 (Modified Grain method)
 MP (exp database): 236.6 deg C
 Subcooled liquid VP: 0.018 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.815e+004
 log Kow used: 0.36 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.8e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9678.1 mg/L
 Wat Sol (Exper. database match) = 18000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.42E-010 atm-m3/mole
 Group Method: 5.11E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (exp database)
 Log Kaw used: -8.236 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.596
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7112
 Biowin2 (Non-Linear Model) : 0.8854
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8008 (weeks )
 Biowin4 (Primary Survey Model) : 3.6591 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7222
 Biowin6 (MITI Non-Linear Model): 0.8080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3610
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.4 Pa (0.018 mm Hg)
 Log Koa (Koawin est ): 8.596
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.25E-006 
 Octanol/air (Koa) model: 9.68E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.51E-005 
 Mackay model : 0.0001 
 Octanol/air (Koa) model: 0.00769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6570 E-12 cm3/molecule-sec
 Half-Life = 16.280 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.49
 Log Koc: 1.161 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.36 (expkow database)

 Volatilization from Water:
 Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.271E+007 hours (5.297E+005 days)
 Half-Life from Model Lake : 1.387E+008 hours (5.779E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00119 391 1000 
 Water 37.8 360 1000 
 Soil 62.1 720 1000 
 Sediment 0.0707 3.24e+003 0 
 Persistence Time: 587 hr




 

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